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CASPT2 Study of the Decomposition of Nitrosomethane and Its Tautomerization Reactions in the Ground and Low-Lying Excited States

✍ Scribed by Arenas, Juan F.; Otero, Juan C.; Peláez, Daniel; Soto, Juan

Book ID
125929082
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
429 KB
Volume
71
Category
Article
ISSN
0022-3263

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The ground and low-lying excited states
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✍ Charles W. Bauschlicher Jr. 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 343 KB

The ground state and low-lying states of MgH: are studied at the complete-active-space self-consistent-field and multireference configuration-interaction levels of theory. The binding energies of the \*I& and 2B2 states (relative to their asymptote) are significantly larger than that of the \*A, gro